REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2jlm_1_C DATA FIRST_RESID 6 DATA SEQUENCE TTTLFRFVEC TEDQHALEIL EILNDAIINS TALYDYKPRS KESMAAWFAT DATA SEQUENCE KRQNNFPIIG AVNEVGQLLG FASWGSFRAF PAYKYTVEHS VYIHKDYRGL DATA SEQUENCE GLSKHLMNEL IKRAVESEVH VMVGCIDATN VASIQLHQKL GFIHSGTIQQ DATA SEQUENCE AGFKFGRWLD AAFYQLTLDT PLHPQDD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.712 174.700 0.020 0.000 1.109 6 T CA 0.000 62.107 62.100 0.011 0.000 1.349 6 T CB 0.000 68.875 68.868 0.012 0.000 0.612 7 T N 0.718 115.288 114.554 0.026 0.000 2.952 7 T HA 0.785 5.134 4.350 -0.003 0.000 0.286 7 T C -1.168 173.564 174.700 0.052 0.000 1.024 7 T CA -0.140 61.981 62.100 0.034 0.000 1.029 7 T CB 1.444 70.328 68.868 0.027 0.000 1.094 7 T HN 0.943 nan 8.240 nan 0.000 0.515 8 T N 2.817 117.409 114.554 0.062 0.000 3.578 8 T HA 0.438 4.786 4.350 -0.003 0.000 0.343 8 T C -1.569 173.180 174.700 0.082 0.000 1.126 8 T CA -0.720 61.429 62.100 0.082 0.000 1.092 8 T CB 0.849 69.802 68.868 0.142 0.000 1.160 8 T HN 0.538 nan 8.240 nan 0.000 0.469 9 L N 6.754 128.010 121.223 0.055 0.000 2.371 9 L HA 0.874 5.212 4.340 -0.003 0.000 0.272 9 L C -0.841 176.081 176.870 0.087 0.000 1.124 9 L CA -0.216 54.649 54.840 0.041 0.000 0.816 9 L CB 0.246 42.293 42.059 -0.020 0.000 1.129 9 L HN 0.632 nan 8.230 nan 0.000 0.448 10 F N 3.345 123.187 119.950 -0.181 0.000 2.546 10 F HA 0.819 5.345 4.527 -0.003 0.000 0.320 10 F C -0.677 174.939 175.800 -0.306 0.000 1.076 10 F CA -1.182 56.667 58.000 -0.252 0.000 0.928 10 F CB 1.210 40.030 39.000 -0.300 0.000 1.189 10 F HN 0.704 nan 8.300 nan 0.000 0.465 11 R N 3.651 123.935 120.500 -0.361 0.000 2.515 11 R HA 0.454 4.792 4.340 -0.003 0.000 0.278 11 R C -2.277 173.885 176.300 -0.230 0.000 1.107 11 R CA -0.584 55.275 56.100 -0.402 0.000 0.945 11 R CB 1.001 31.179 30.300 -0.203 0.000 1.219 11 R HN 0.615 nan 8.270 nan 0.000 0.434 12 F N 3.976 123.899 119.950 -0.045 0.000 2.495 12 F HA 0.306 4.832 4.527 -0.003 0.000 0.365 12 F C 0.826 176.635 175.800 0.014 0.000 1.090 12 F CA -0.057 57.953 58.000 0.017 0.000 1.235 12 F CB 1.402 40.418 39.000 0.026 0.000 1.119 12 F HN 0.354 nan 8.300 nan 0.000 0.562 13 V N 0.069 120.124 119.914 0.235 0.000 3.160 13 V HA 0.692 4.810 4.120 -0.003 0.000 0.310 13 V C -0.997 175.155 176.094 0.096 0.000 1.181 13 V CA -1.050 61.332 62.300 0.135 0.000 1.047 13 V CB 2.100 33.990 31.823 0.113 0.000 1.068 13 V HN 0.488 nan 8.190 nan 0.000 0.441 14 E N 1.573 121.822 120.200 0.081 0.000 2.028 14 E HA 0.476 4.824 4.350 -0.003 0.000 0.266 14 E C -0.449 176.200 176.600 0.082 0.000 0.962 14 E CA -0.169 56.268 56.400 0.061 0.000 0.784 14 E CB 0.146 29.879 29.700 0.056 0.000 1.114 14 E HN 0.958 nan 8.360 nan 0.000 0.414 15 C N 2.904 122.213 119.300 0.016 0.000 2.641 15 C HA 0.319 4.777 4.460 -0.003 0.000 0.412 15 C C 0.920 176.093 174.990 0.304 0.000 1.312 15 C CA -0.119 58.913 59.018 0.024 0.000 1.838 15 C CB -0.769 26.903 27.740 -0.112 0.000 2.682 15 C HN 0.797 nan 8.230 nan 0.000 0.627 16 T N -0.941 113.910 114.554 0.495 0.000 2.901 16 T HA 0.342 4.690 4.350 -0.003 0.000 0.293 16 T C 0.569 175.269 174.700 -0.001 0.000 1.084 16 T CA -0.596 61.669 62.100 0.275 0.000 1.008 16 T CB 1.450 70.386 68.868 0.114 0.000 1.170 16 T HN 0.746 nan 8.240 nan 0.000 0.509 17 E N 0.889 120.771 120.200 -0.530 0.000 2.033 17 E HA -0.208 4.140 4.350 -0.003 0.000 0.199 17 E C 2.234 178.539 176.600 -0.492 0.000 1.011 17 E CA 2.440 58.154 56.400 -1.144 0.000 0.815 17 E CB -0.823 28.344 29.700 -0.889 0.000 0.755 17 E HN 0.896 nan 8.360 nan 0.000 0.451 18 D N -0.950 119.279 120.400 -0.285 0.000 2.133 18 D HA -0.272 4.367 4.640 -0.003 0.000 0.195 18 D C 2.003 178.177 176.300 -0.209 0.000 0.997 18 D CA 2.668 56.550 54.000 -0.196 0.000 0.840 18 D CB -1.119 39.603 40.800 -0.131 0.000 0.947 18 D HN 0.455 nan 8.370 nan 0.000 0.452 19 Q N -1.638 118.006 119.800 -0.259 0.000 2.376 19 Q HA 0.217 4.555 4.340 -0.003 0.000 0.206 19 Q C 1.762 177.403 176.000 -0.599 0.000 0.921 19 Q CA 1.477 57.005 55.803 -0.458 0.000 0.911 19 Q CB -0.319 28.046 28.738 -0.622 0.000 1.032 19 Q HN 0.947 nan 8.270 nan 0.000 0.510 20 H N -2.440 116.598 119.070 -0.053 0.000 3.535 20 H HA 0.578 5.132 4.556 -0.003 0.000 0.260 20 H C 2.143 177.482 175.328 0.018 0.000 1.173 20 H CA 0.242 56.294 56.048 0.006 0.000 1.168 20 H CB 0.872 30.676 29.762 0.070 0.000 1.568 20 H HN 0.476 nan 8.280 nan 0.000 0.602 21 A N 1.187 124.011 122.820 0.006 0.000 1.958 21 A HA -0.206 4.112 4.320 -0.003 0.000 0.221 21 A C 1.948 179.561 177.584 0.047 0.000 1.178 21 A CA 1.669 53.728 52.037 0.037 0.000 0.642 21 A CB -0.512 18.393 19.000 -0.158 0.000 0.816 21 A HN 0.252 nan 8.150 nan 0.000 0.453 22 L N -0.450 120.780 121.223 0.012 0.000 1.988 22 L HA -0.105 4.233 4.340 -0.003 0.000 0.207 22 L C 2.368 179.261 176.870 0.038 0.000 1.071 22 L CA 2.307 57.154 54.840 0.013 0.000 0.744 22 L CB -0.954 41.105 42.059 -0.001 0.000 0.893 22 L HN 0.502 nan 8.230 nan 0.000 0.433 23 E N -0.857 119.385 120.200 0.069 0.000 2.204 23 E HA -0.205 4.143 4.350 -0.003 0.000 0.195 23 E C 2.291 178.953 176.600 0.103 0.000 0.990 23 E CA 1.019 57.484 56.400 0.108 0.000 0.821 23 E CB -0.061 29.726 29.700 0.144 0.000 0.750 23 E HN 0.474 nan 8.360 nan 0.000 0.477 24 I N 0.265 120.852 120.570 0.028 0.000 2.333 24 I HA -0.202 3.966 4.170 -0.003 0.000 0.246 24 I C 2.251 178.297 176.117 -0.118 0.000 1.106 24 I CA 0.277 61.505 61.300 -0.121 0.000 1.411 24 I CB 0.004 37.773 38.000 -0.386 0.000 1.082 24 I HN 0.160 nan 8.210 nan 0.000 0.420 25 L N 0.837 122.007 121.223 -0.089 0.000 2.012 25 L HA -0.213 4.125 4.340 -0.003 0.000 0.210 25 L C 2.446 179.283 176.870 -0.056 0.000 1.073 25 L CA 1.958 56.739 54.840 -0.099 0.000 0.748 25 L CB -0.681 41.348 42.059 -0.051 0.000 0.891 25 L HN 0.152 nan 8.230 nan 0.000 0.431 26 E N -0.153 120.047 120.200 0.001 0.000 2.110 26 E HA -0.203 4.146 4.350 -0.003 0.000 0.193 26 E C 2.330 178.941 176.600 0.018 0.000 0.988 26 E CA 1.763 58.178 56.400 0.025 0.000 0.804 26 E CB -0.287 29.458 29.700 0.075 0.000 0.745 26 E HN 0.611 nan 8.360 nan 0.000 0.458 27 I N 0.878 121.480 120.570 0.055 0.000 2.202 27 I HA -0.268 3.901 4.170 -0.003 0.000 0.242 27 I C 2.486 178.566 176.117 -0.062 0.000 1.091 27 I CA 0.835 62.163 61.300 0.047 0.000 1.368 27 I CB -0.267 37.851 38.000 0.198 0.000 1.058 27 I HN 0.042 nan 8.210 nan 0.000 0.410 28 L N 0.308 121.447 121.223 -0.139 0.000 2.017 28 L HA -0.223 4.115 4.340 -0.003 0.000 0.208 28 L C 2.318 179.103 176.870 -0.142 0.000 1.073 28 L CA 1.324 56.007 54.840 -0.262 0.000 0.745 28 L CB -0.822 41.035 42.059 -0.335 0.000 0.894 28 L HN 0.309 nan 8.230 nan 0.000 0.432 29 N N 0.181 118.826 118.700 -0.093 0.000 2.166 29 N HA -0.222 4.516 4.740 -0.003 0.000 0.186 29 N C 1.513 177.008 175.510 -0.025 0.000 1.019 29 N CA 1.689 54.709 53.050 -0.050 0.000 0.856 29 N CB -0.344 38.123 38.487 -0.034 0.000 0.993 29 N HN 0.404 nan 8.380 nan 0.000 0.426 30 D N 0.102 120.484 120.400 -0.030 0.000 2.117 30 D HA -0.055 4.583 4.640 -0.003 0.000 0.197 30 D C 1.755 178.056 176.300 0.001 0.000 0.987 30 D CA 1.388 55.375 54.000 -0.021 0.000 0.829 30 D CB -0.056 40.714 40.800 -0.051 0.000 0.961 30 D HN 0.224 nan 8.370 nan 0.000 0.460 31 A N 0.053 122.872 122.820 -0.001 0.000 1.933 31 A HA -0.088 4.231 4.320 -0.003 0.000 0.218 31 A C 2.367 179.989 177.584 0.063 0.000 1.175 31 A CA 1.122 53.187 52.037 0.046 0.000 0.628 31 A CB -0.729 18.309 19.000 0.064 0.000 0.814 31 A HN 0.414 nan 8.150 nan 0.000 0.444 32 I N -1.064 119.521 120.570 0.026 0.000 2.233 32 I HA -0.202 3.966 4.170 -0.003 0.000 0.243 32 I C 2.214 178.383 176.117 0.086 0.000 1.093 32 I CA 1.214 62.530 61.300 0.027 0.000 1.380 32 I CB -0.224 37.771 38.000 -0.008 0.000 1.067 32 I HN 0.231 nan 8.210 nan 0.000 0.413 33 I N 0.676 121.300 120.570 0.090 0.000 2.439 33 I HA -0.227 3.942 4.170 -0.003 0.000 0.251 33 I C 1.930 178.163 176.117 0.193 0.000 1.139 33 I CA 1.384 62.764 61.300 0.134 0.000 1.438 33 I CB -0.262 37.778 38.000 0.067 0.000 1.085 33 I HN 0.246 nan 8.210 nan 0.000 0.427 34 N N -0.705 118.074 118.700 0.131 0.000 2.282 34 N HA 0.106 4.844 4.740 -0.003 0.000 0.185 34 N C 0.483 176.047 175.510 0.090 0.000 1.099 34 N CA 0.568 53.650 53.050 0.053 0.000 0.878 34 N CB 0.645 39.129 38.487 -0.005 0.000 0.993 34 N HN 0.370 nan 8.380 nan 0.000 0.481 35 S N -1.094 114.757 115.700 0.252 0.000 2.776 35 S HA 0.269 4.737 4.470 -0.003 0.000 0.292 35 S C 0.427 175.198 174.600 0.284 0.000 1.187 35 S CA -0.466 57.891 58.200 0.261 0.000 0.834 35 S CB 1.275 64.546 63.200 0.119 0.000 1.199 35 S HN 0.040 nan 8.310 nan 0.000 0.514 36 T N -2.418 112.248 114.554 0.185 0.000 3.145 36 T HA 0.491 4.839 4.350 -0.003 0.000 0.255 36 T C 1.526 176.326 174.700 0.168 0.000 1.039 36 T CA 0.378 62.525 62.100 0.079 0.000 0.928 36 T CB -0.181 68.713 68.868 0.043 0.000 1.029 36 T HN 0.989 nan 8.240 nan 0.000 0.554 37 A N 0.935 123.842 122.820 0.145 0.000 2.067 37 A HA 0.422 4.740 4.320 -0.003 0.000 0.219 37 A C 0.589 178.296 177.584 0.205 0.000 1.158 37 A CA 0.623 52.749 52.037 0.147 0.000 0.661 37 A CB -0.275 18.816 19.000 0.152 0.000 0.801 37 A HN 0.510 nan 8.150 nan 0.000 0.452 38 L N -2.799 118.543 121.223 0.198 0.000 2.381 38 L HA 0.390 4.728 4.340 -0.003 0.000 0.268 38 L C -0.147 176.839 176.870 0.192 0.000 0.997 38 L CA -0.340 54.610 54.840 0.183 0.000 0.818 38 L CB 1.671 43.787 42.059 0.095 0.000 1.310 38 L HN 0.277 nan 8.230 nan 0.000 0.416 39 Y N 0.041 120.271 120.300 -0.117 0.000 2.537 39 Y HA 0.156 4.704 4.550 -0.003 0.000 0.303 39 Y C -0.119 175.577 175.900 -0.339 0.000 1.176 39 Y CA -0.837 57.126 58.100 -0.229 0.000 1.273 39 Y CB 0.361 38.730 38.460 -0.151 0.000 1.110 39 Y HN 0.581 nan 8.280 nan 0.000 0.518 40 D N -1.069 119.251 120.400 -0.134 0.000 2.304 40 D HA 0.037 4.676 4.640 -0.003 0.000 0.247 40 D C 0.161 176.285 176.300 -0.294 0.000 1.089 40 D CA 0.025 53.922 54.000 -0.173 0.000 0.910 40 D CB 0.839 41.609 40.800 -0.050 0.000 1.199 40 D HN 0.122 nan 8.370 nan 0.000 0.426 41 Y N 0.242 120.508 120.300 -0.056 0.000 2.301 41 Y HA 0.101 4.649 4.550 -0.003 0.000 0.295 41 Y C 0.854 176.726 175.900 -0.046 0.000 1.119 41 Y CA 0.535 58.581 58.100 -0.091 0.000 1.162 41 Y CB 0.275 38.692 38.460 -0.072 0.000 1.046 41 Y HN -0.006 nan 8.280 nan 0.000 0.538 42 K N 0.652 121.131 120.400 0.132 0.000 2.208 42 K HA 0.382 4.700 4.320 -0.003 0.000 0.247 42 K C -2.731 173.894 176.600 0.041 0.000 0.953 42 K CA -2.370 53.966 56.287 0.081 0.000 0.837 42 K CB 0.660 33.206 32.500 0.078 0.000 1.131 42 K HN -0.151 nan 8.250 nan 0.000 0.431 43 P HA 0.079 nan 4.420 nan 0.000 0.267 43 P C -0.304 176.997 177.300 0.001 0.000 1.201 43 P CA 0.109 63.213 63.100 0.007 0.000 0.775 43 P CB 0.521 32.226 31.700 0.009 0.000 0.854 44 R N 0.731 121.219 120.500 -0.020 0.000 2.573 44 R HA 0.480 4.818 4.340 -0.003 0.000 0.272 44 R C 0.536 176.827 176.300 -0.014 0.000 1.009 44 R CA -0.625 55.463 56.100 -0.020 0.000 1.059 44 R CB 0.873 31.139 30.300 -0.055 0.000 1.112 44 R HN 0.469 nan 8.270 nan 0.000 0.517 45 S N 0.699 116.399 115.700 0.001 0.000 2.640 45 S HA 0.130 4.598 4.470 -0.003 0.000 0.262 45 S C 1.549 176.152 174.600 0.005 0.000 1.232 45 S CA -0.008 58.197 58.200 0.007 0.000 0.988 45 S CB 0.803 64.015 63.200 0.020 0.000 1.034 45 S HN 0.709 nan 8.310 nan 0.000 0.569 46 K N 0.312 120.718 120.400 0.010 0.000 2.243 46 K HA 0.173 4.492 4.320 -0.003 0.000 0.201 46 K C 2.142 178.762 176.600 0.033 0.000 1.051 46 K CA 1.372 57.667 56.287 0.015 0.000 0.970 46 K CB -1.687 nan 32.500 nan 0.000 0.755 46 K HN 0.714 nan 8.250 nan 0.000 0.465 47 E N 1.311 121.530 120.200 0.032 0.000 2.001 47 E HA -0.190 4.158 4.350 -0.003 0.000 0.195 47 E C 2.357 178.999 176.600 0.070 0.000 1.002 47 E CA 2.320 58.747 56.400 0.045 0.000 0.819 47 E CB -1.335 nan 29.700 nan 0.000 0.769 47 E HN 0.952 nan 8.360 nan 0.000 0.454 48 S N 0.342 116.080 115.700 0.063 0.000 2.428 48 S HA -0.267 4.201 4.470 -0.003 0.000 0.240 48 S C 2.100 176.778 174.600 0.131 0.000 1.036 48 S CA 2.139 60.389 58.200 0.083 0.000 1.009 48 S CB -0.386 62.847 63.200 0.054 0.000 0.803 48 S HN 0.418 nan 8.310 nan 0.000 0.486 49 M N 1.610 121.284 119.600 0.123 0.000 2.229 49 M HA 0.111 4.589 4.480 -0.003 0.000 0.264 49 M C 2.697 179.237 176.300 0.401 0.000 1.063 49 M CA 1.328 56.759 55.300 0.219 0.000 1.114 49 M CB -1.903 30.797 32.600 0.167 0.000 1.387 49 M HN 0.568 nan 8.290 nan 0.000 0.420 50 A N 0.535 123.508 122.820 0.255 0.000 1.873 50 A HA -0.134 4.184 4.320 -0.003 0.000 0.218 50 A C 2.413 180.158 177.584 0.268 0.000 1.193 50 A CA 2.548 54.725 52.037 0.232 0.000 0.629 50 A CB -1.097 17.974 19.000 0.119 0.000 0.826 50 A HN 0.484 nan 8.150 nan 0.000 0.447 51 A N -1.996 120.954 122.820 0.217 0.000 1.940 51 A HA -0.189 4.129 4.320 -0.003 0.000 0.219 51 A C 1.971 179.694 177.584 0.232 0.000 1.176 51 A CA 1.645 53.793 52.037 0.185 0.000 0.631 51 A CB -0.912 18.175 19.000 0.145 0.000 0.814 51 A HN 0.859 nan 8.150 nan 0.000 0.446 52 W N -0.362 120.995 121.300 0.094 0.000 2.333 52 W HA -0.199 4.460 4.660 -0.002 0.000 0.316 52 W C 1.805 178.320 176.519 -0.007 0.000 1.215 52 W CA 2.129 59.491 57.345 0.028 0.000 1.278 52 W CB -0.473 28.970 29.460 -0.028 0.000 1.154 52 W HN 0.307 nan 8.180 nan 0.000 0.486 53 F N 0.366 120.491 119.950 0.291 0.000 2.146 53 F HA -0.142 4.383 4.527 -0.003 0.000 0.298 53 F C 2.587 178.383 175.800 -0.006 0.000 1.096 53 F CA 1.977 60.041 58.000 0.106 0.000 1.275 53 F CB -1.349 37.755 39.000 0.174 0.000 1.008 53 F HN -0.030 nan 8.300 nan 0.000 0.480 54 A N -0.183 122.766 122.820 0.214 0.000 1.873 54 A HA -0.244 4.074 4.320 -0.003 0.000 0.218 54 A C 2.239 179.827 177.584 0.008 0.000 1.193 54 A CA 2.585 54.679 52.037 0.096 0.000 0.629 54 A CB -1.432 17.621 19.000 0.088 0.000 0.826 54 A HN 0.352 nan 8.150 nan 0.000 0.447 55 T N 0.288 114.834 114.554 -0.014 0.000 2.699 55 T HA -0.159 4.189 4.350 -0.003 0.000 0.268 55 T C 1.941 176.559 174.700 -0.137 0.000 1.036 55 T CA 1.645 63.708 62.100 -0.062 0.000 1.147 55 T CB -0.210 68.643 68.868 -0.024 0.000 0.862 55 T HN 0.402 nan 8.240 nan 0.000 0.446 56 K N 1.253 121.561 120.400 -0.154 0.000 2.063 56 K HA -0.011 4.307 4.320 -0.003 0.000 0.208 56 K C 2.420 178.913 176.600 -0.179 0.000 1.048 56 K CA 1.243 57.438 56.287 -0.152 0.000 0.928 56 K CB -0.371 31.964 32.500 -0.274 0.000 0.713 56 K HN 0.365 nan 8.250 nan 0.000 0.442 57 R N 0.959 121.399 120.500 -0.100 0.000 2.075 57 R HA -0.068 4.270 4.340 -0.003 0.000 0.232 57 R C 2.480 178.706 176.300 -0.124 0.000 1.126 57 R CA 1.199 57.256 56.100 -0.072 0.000 0.963 57 R CB -0.167 30.131 30.300 -0.003 0.000 0.858 57 R HN 0.358 nan 8.270 nan 0.000 0.435 58 Q N -0.026 119.690 119.800 -0.140 0.000 2.226 58 Q HA -0.073 4.265 4.340 -0.003 0.000 0.204 58 Q C 0.986 176.842 176.000 -0.239 0.000 0.975 58 Q CA 0.959 56.673 55.803 -0.148 0.000 0.866 58 Q CB 0.108 28.778 28.738 -0.114 0.000 0.915 58 Q HN 0.320 nan 8.270 nan 0.000 0.440 59 N N 0.239 118.676 118.700 -0.438 0.000 2.205 59 N HA 0.041 4.779 4.740 -0.003 0.000 0.201 59 N C -0.636 174.522 175.510 -0.587 0.000 1.128 59 N CA 0.066 52.703 53.050 -0.689 0.000 0.867 59 N CB 0.629 38.238 38.487 -1.462 0.000 0.996 59 N HN 0.165 nan 8.380 nan 0.000 0.503 60 N N 0.834 119.332 118.700 -0.338 0.000 2.727 60 N HA -0.202 4.536 4.740 -0.003 0.000 0.249 60 N C -0.838 174.636 175.510 -0.060 0.000 1.048 60 N CA 0.717 53.677 53.050 -0.150 0.000 0.714 60 N CB -1.907 36.547 38.487 -0.055 0.000 0.959 60 N HN 0.369 nan 8.380 nan 0.000 0.544 61 F N 1.296 121.179 119.950 -0.111 0.000 2.456 61 F HA 0.238 4.763 4.527 -0.003 0.000 0.358 61 F C -1.155 174.386 175.800 -0.432 0.000 1.095 61 F CA -1.780 56.044 58.000 -0.293 0.000 1.216 61 F CB 0.774 39.615 39.000 -0.264 0.000 1.125 61 F HN -0.071 nan 8.300 nan 0.000 0.549 62 P HA 0.294 nan 4.420 nan 0.000 0.277 62 P C -0.800 176.308 177.300 -0.320 0.000 1.240 62 P CA -0.155 62.703 63.100 -0.404 0.000 0.798 62 P CB 1.739 33.086 31.700 -0.590 0.000 0.979 63 I N 2.854 123.335 120.570 -0.148 0.000 2.476 63 I HA 0.353 4.521 4.170 -0.003 0.000 0.281 63 I C 0.075 176.203 176.117 0.019 0.000 1.040 63 I CA -0.538 60.743 61.300 -0.032 0.000 1.094 63 I CB 1.247 39.242 38.000 -0.008 0.000 1.219 63 I HN 0.121 nan 8.210 nan 0.000 0.450 64 I N 5.313 125.915 120.570 0.053 0.000 2.304 64 I HA 0.442 4.611 4.170 -0.003 0.000 0.291 64 I C 0.885 177.108 176.117 0.177 0.000 1.018 64 I CA -0.198 61.139 61.300 0.062 0.000 1.260 64 I CB 1.298 39.281 38.000 -0.029 0.000 1.390 64 I HN 0.592 nan 8.210 nan 0.000 0.475 65 G N 4.393 113.284 108.800 0.152 0.000 2.437 65 G HA2 0.698 4.656 3.960 -0.003 0.000 0.319 65 G HA3 0.698 4.656 3.960 -0.003 0.000 0.319 65 G C -0.872 174.198 174.900 0.283 0.000 1.158 65 G CA -0.534 44.675 45.100 0.181 0.000 0.899 65 G HN 0.714 nan 8.290 nan 0.000 0.502 66 A N 0.518 123.492 122.820 0.257 0.000 2.273 66 A HA 0.688 5.006 4.320 -0.003 0.000 0.315 66 A C -0.054 177.573 177.584 0.073 0.000 1.256 66 A CA -0.527 51.630 52.037 0.200 0.000 0.851 66 A CB 0.998 20.132 19.000 0.224 0.000 1.172 66 A HN 1.867 nan 8.150 nan 0.000 0.508 67 V N 1.315 121.248 119.914 0.032 0.000 2.864 67 V HA 0.789 4.907 4.120 -0.003 0.000 0.314 67 V C -0.260 175.812 176.094 -0.037 0.000 1.073 67 V CA -0.962 61.336 62.300 -0.003 0.000 0.956 67 V CB 1.791 33.641 31.823 0.045 0.000 1.023 67 V HN 0.986 nan 8.190 nan 0.000 0.435 68 N N 1.610 120.273 118.700 -0.063 0.000 2.566 68 N HA 0.317 5.055 4.740 -0.003 0.000 0.299 68 N C 0.645 176.137 175.510 -0.030 0.000 1.277 68 N CA 0.079 53.097 53.050 -0.053 0.000 0.965 68 N CB 0.218 38.658 38.487 -0.077 0.000 1.142 68 N HN 0.729 nan 8.380 nan 0.000 0.596 69 E N -0.142 120.047 120.200 -0.019 0.000 2.055 69 E HA -0.225 4.123 4.350 -0.003 0.000 0.209 69 E C 2.022 178.617 176.600 -0.008 0.000 1.036 69 E CA 2.544 58.937 56.400 -0.013 0.000 0.849 69 E CB -1.396 28.302 29.700 -0.003 0.000 0.767 69 E HN 0.539 nan 8.360 nan 0.000 0.461 70 V N 0.319 120.232 119.914 -0.003 0.000 2.313 70 V HA -0.197 3.922 4.120 -0.003 0.000 0.253 70 V C 2.013 178.107 176.094 0.000 0.000 1.070 70 V CA 2.997 65.297 62.300 0.000 0.000 1.057 70 V CB -1.183 nan 31.823 nan 0.000 0.653 70 V HN 0.515 nan 8.190 nan 0.000 0.450 71 G N -1.672 107.127 108.800 -0.001 0.000 2.148 71 G HA2 -0.106 3.852 3.960 -0.003 0.000 0.157 71 G HA3 -0.106 3.852 3.960 -0.003 0.000 0.157 71 G C -0.065 174.854 174.900 0.030 0.000 1.012 71 G CA 0.158 45.268 45.100 0.017 0.000 0.677 71 G HN 0.900 nan 8.290 nan 0.000 0.506 72 Q N -0.339 119.461 119.800 -0.000 0.000 2.299 72 Q HA 0.630 4.968 4.340 -0.003 0.000 0.246 72 Q C 0.022 176.009 176.000 -0.022 0.000 0.935 72 Q CA -0.755 55.043 55.803 -0.008 0.000 0.887 72 Q CB 1.923 30.636 28.738 -0.042 0.000 1.223 72 Q HN 0.241 nan 8.270 nan 0.000 0.439 73 L N 3.516 124.757 121.223 0.030 0.000 2.325 73 L HA 0.071 4.410 4.340 -0.003 0.000 0.284 73 L C 0.043 176.898 176.870 -0.024 0.000 1.089 73 L CA 0.696 55.569 54.840 0.055 0.000 0.836 73 L CB 0.187 42.338 42.059 0.153 0.000 1.184 73 L HN 0.739 nan 8.230 nan 0.000 0.444 74 L N 4.632 125.792 121.223 -0.105 0.000 2.341 74 L HA 0.396 4.734 4.340 -0.003 0.000 0.214 74 L C 1.072 177.976 176.870 0.057 0.000 1.115 74 L CA 0.441 55.142 54.840 -0.231 0.000 0.820 74 L CB -0.639 41.155 42.059 -0.443 0.000 0.944 74 L HN 0.801 nan 8.230 nan 0.000 0.452 75 G N -0.187 108.704 108.800 0.152 0.000 2.325 75 G HA2 0.410 4.368 3.960 -0.003 0.000 0.297 75 G HA3 0.410 4.368 3.960 -0.003 0.000 0.297 75 G C -1.876 173.220 174.900 0.325 0.000 1.448 75 G CA -0.513 44.721 45.100 0.224 0.000 0.838 75 G HN -0.025 nan 8.290 nan 0.000 0.579 76 F N -1.502 118.550 119.950 0.170 0.000 2.686 76 F HA 0.944 5.469 4.527 -0.003 0.000 0.311 76 F C -0.461 175.450 175.800 0.185 0.000 1.128 76 F CA -1.009 57.088 58.000 0.162 0.000 0.946 76 F CB 1.449 40.536 39.000 0.145 0.000 1.336 76 F HN 1.399 nan 8.300 nan 0.000 0.457 77 A N 1.391 124.373 122.820 0.271 0.000 2.475 77 A HA 0.885 5.203 4.320 -0.003 0.000 0.301 77 A C -1.097 176.632 177.584 0.242 0.000 1.059 77 A CA -0.244 51.883 52.037 0.151 0.000 0.710 77 A CB 1.699 20.744 19.000 0.075 0.000 1.288 77 A HN 1.392 nan 8.150 nan 0.000 0.408 78 S N -0.465 115.369 115.700 0.223 0.000 2.643 78 S HA 0.827 5.295 4.470 -0.003 0.000 0.270 78 S C -2.038 172.663 174.600 0.169 0.000 1.166 78 S CA -0.170 58.095 58.200 0.108 0.000 0.815 78 S CB 0.955 64.272 63.200 0.194 0.000 1.139 78 S HN 1.839 nan 8.310 nan 0.000 0.472 79 W N 0.715 122.012 121.300 -0.006 0.000 3.047 79 W HA 0.916 5.574 4.660 -0.003 0.000 0.341 79 W C -0.304 175.920 176.519 -0.491 0.000 1.225 79 W CA -0.423 56.845 57.345 -0.127 0.000 1.150 79 W CB 0.426 29.844 29.460 -0.070 0.000 1.470 79 W HN 0.957 nan 8.180 nan 0.000 0.578 80 G N -0.127 108.575 108.800 -0.164 0.000 2.782 80 G HA2 0.465 4.424 3.960 -0.003 0.000 0.304 80 G HA3 0.465 4.424 3.960 -0.003 0.000 0.304 80 G C -1.202 173.411 174.900 -0.478 0.000 1.315 80 G CA -0.576 44.045 45.100 -0.798 0.000 0.791 80 G HN 0.832 nan 8.290 nan 0.000 0.519 81 S N -1.004 114.551 115.700 -0.242 0.000 2.549 81 S HA 0.241 4.709 4.470 -0.003 0.000 0.283 81 S C 0.874 175.496 174.600 0.037 0.000 1.320 81 S CA -0.111 58.094 58.200 0.008 0.000 1.058 81 S CB 0.285 63.545 63.200 0.101 0.000 0.882 81 S HN 0.604 nan 8.310 nan 0.000 0.498 82 F N 4.993 124.896 119.950 -0.078 0.000 2.164 82 F HA 0.409 4.934 4.527 -0.003 0.000 0.287 82 F C 1.047 176.743 175.800 -0.173 0.000 1.086 82 F CA 0.229 58.168 58.000 -0.102 0.000 1.249 82 F CB 0.233 39.176 39.000 -0.095 0.000 1.059 82 F HN 0.481 nan 8.300 nan 0.000 0.490 83 R N 0.111 120.291 120.500 -0.534 0.000 2.575 83 R HA 0.506 4.844 4.340 -0.003 0.000 0.293 83 R C -0.746 175.390 176.300 -0.273 0.000 0.983 83 R CA -0.423 55.295 56.100 -0.636 0.000 0.887 83 R CB 1.723 31.341 30.300 -1.136 0.000 1.184 83 R HN 0.145 nan 8.270 nan 0.000 0.445 84 A N 4.399 126.984 122.820 -0.391 0.000 3.077 84 A HA 0.324 4.642 4.320 -0.003 0.000 0.255 84 A C -0.815 176.337 177.584 -0.719 0.000 1.728 84 A CA 0.226 52.011 52.037 -0.420 0.000 1.383 84 A CB -0.695 18.057 19.000 -0.412 0.000 1.097 84 A HN 0.513 nan 8.150 nan 0.000 0.634 85 F N -1.069 118.962 119.950 0.134 0.000 2.588 85 F HA 0.442 4.967 4.527 -0.003 0.000 0.310 85 F C -1.832 174.067 175.800 0.166 0.000 1.082 85 F CA -2.122 55.978 58.000 0.167 0.000 0.929 85 F CB 1.687 40.829 39.000 0.236 0.000 1.254 85 F HN 0.027 nan 8.300 nan 0.000 0.455 86 P HA -0.167 nan 4.420 nan 0.000 0.216 86 P C 1.231 178.576 177.300 0.076 0.000 1.150 86 P CA 1.720 64.891 63.100 0.119 0.000 0.837 86 P CB 0.067 31.814 31.700 0.077 0.000 0.786 87 A N -2.105 120.744 122.820 0.050 0.000 2.216 87 A HA -0.118 4.201 4.320 -0.003 0.000 0.214 87 A C 1.045 178.532 177.584 -0.162 0.000 1.160 87 A CA 0.829 52.808 52.037 -0.096 0.000 0.725 87 A CB -1.482 17.398 19.000 -0.201 0.000 0.784 87 A HN 0.241 nan 8.150 nan 0.000 0.472 88 Y N 0.100 120.468 120.300 0.114 0.000 2.571 88 Y HA 0.086 4.634 4.550 -0.003 0.000 0.275 88 Y C 1.905 177.851 175.900 0.076 0.000 1.179 88 Y CA 0.211 58.393 58.100 0.137 0.000 1.242 88 Y CB 0.165 38.743 38.460 0.196 0.000 1.126 88 Y HN 0.472 nan 8.280 nan 0.000 0.524 89 K N -0.740 119.692 120.400 0.053 0.000 2.360 89 K HA -0.167 4.151 4.320 -0.003 0.000 0.201 89 K C 0.229 176.710 176.600 -0.199 0.000 1.046 89 K CA 1.631 57.845 56.287 -0.122 0.000 0.945 89 K CB -0.345 31.955 32.500 -0.333 0.000 0.750 89 K HN 0.449 nan 8.250 nan 0.000 0.464 90 Y N 1.287 121.650 120.300 0.105 0.000 2.507 90 Y HA 0.189 4.737 4.550 -0.003 0.000 0.254 90 Y C 0.099 176.033 175.900 0.057 0.000 1.171 90 Y CA -0.602 57.541 58.100 0.072 0.000 1.238 90 Y CB 1.216 39.719 38.460 0.072 0.000 1.148 90 Y HN -0.101 nan 8.280 nan 0.000 0.525 91 T N 2.020 116.695 114.554 0.201 0.000 2.779 91 T HA 0.527 4.876 4.350 -0.003 0.000 0.280 91 T C -0.443 174.285 174.700 0.047 0.000 0.987 91 T CA -0.611 61.567 62.100 0.131 0.000 0.966 91 T CB 1.375 70.403 68.868 0.267 0.000 0.933 91 T HN 0.016 nan 8.240 nan 0.000 0.442 92 V N 0.966 120.812 119.914 -0.114 0.000 2.864 92 V HA 0.738 4.856 4.120 -0.003 0.000 0.314 92 V C -0.480 175.590 176.094 -0.040 0.000 1.073 92 V CA -1.172 61.017 62.300 -0.184 0.000 0.956 92 V CB 2.057 33.454 31.823 -0.710 0.000 1.023 92 V HN 0.877 nan 8.190 nan 0.000 0.435 93 E N 1.895 122.132 120.200 0.062 0.000 2.151 93 E HA 0.528 4.877 4.350 -0.003 0.000 0.275 93 E C -0.977 175.719 176.600 0.160 0.000 0.936 93 E CA -0.625 55.846 56.400 0.119 0.000 0.777 93 E CB 1.154 30.983 29.700 0.216 0.000 1.108 93 E HN 1.090 nan 8.360 nan 0.000 0.401 94 H N 0.747 119.907 119.070 0.150 0.000 2.651 94 H HA 0.752 5.306 4.556 -0.003 0.000 0.353 94 H C -0.980 174.408 175.328 0.099 0.000 1.178 94 H CA -0.857 55.307 56.048 0.193 0.000 1.224 94 H CB 1.910 31.809 29.762 0.229 0.000 1.702 94 H HN 0.230 nan 8.280 nan 0.000 0.550 95 S N 0.567 116.337 115.700 0.118 0.000 2.550 95 S HA 0.488 4.956 4.470 -0.003 0.000 0.270 95 S C -1.652 172.866 174.600 -0.138 0.000 1.145 95 S CA -0.767 57.370 58.200 -0.104 0.000 0.852 95 S CB 2.045 65.151 63.200 -0.156 0.000 1.119 95 S HN 0.710 nan 8.310 nan 0.000 0.465 96 V N 3.270 122.946 119.914 -0.395 0.000 2.709 96 V HA 0.737 4.855 4.120 -0.003 0.000 0.308 96 V C -2.278 173.382 176.094 -0.723 0.000 1.062 96 V CA -0.384 61.685 62.300 -0.385 0.000 0.901 96 V CB 1.449 33.176 31.823 -0.160 0.000 1.003 96 V HN 0.898 nan 8.190 nan 0.000 0.425 97 Y N 6.396 126.426 120.300 -0.450 0.000 2.361 97 Y HA 0.658 5.206 4.550 -0.003 0.000 0.337 97 Y C -0.071 175.687 175.900 -0.237 0.000 0.965 97 Y CA -0.988 56.884 58.100 -0.380 0.000 1.091 97 Y CB 1.955 40.079 38.460 -0.560 0.000 1.182 97 Y HN 0.387 nan 8.280 nan 0.000 0.450 98 I N 3.240 123.838 120.570 0.046 0.000 2.404 98 I HA 0.146 4.314 4.170 -0.003 0.000 0.293 98 I C 0.424 176.641 176.117 0.167 0.000 0.992 98 I CA -0.853 60.508 61.300 0.101 0.000 1.149 98 I CB 0.989 39.030 38.000 0.069 0.000 1.315 98 I HN 0.709 nan 8.210 nan 0.000 0.446 99 H N 6.501 125.664 119.070 0.154 0.000 3.038 99 H HA -0.036 4.518 4.556 -0.003 0.000 0.338 99 H C 0.949 176.383 175.328 0.177 0.000 1.041 99 H CA 0.827 56.990 56.048 0.192 0.000 1.394 99 H CB 1.226 31.147 29.762 0.266 0.000 1.357 99 H HN 0.637 nan 8.280 nan 0.000 0.600 100 K N 3.267 123.501 120.400 -0.276 0.000 2.152 100 K HA -0.144 4.174 4.320 -0.003 0.000 0.206 100 K C 0.683 177.300 176.600 0.029 0.000 1.048 100 K CA 1.762 57.985 56.287 -0.107 0.000 0.933 100 K CB 0.206 32.596 32.500 -0.182 0.000 0.721 100 K HN 0.468 nan 8.250 nan 0.000 0.447 101 D N 0.080 120.608 120.400 0.214 0.000 2.317 101 D HA -0.082 4.556 4.640 -0.003 0.000 0.211 101 D C 0.660 176.783 176.300 -0.295 0.000 0.966 101 D CA 0.949 54.916 54.000 -0.056 0.000 0.876 101 D CB 0.048 40.743 40.800 -0.174 0.000 0.927 101 D HN 0.408 nan 8.370 nan 0.000 0.519 102 Y N 0.227 120.612 120.300 0.142 0.000 2.531 102 Y HA 0.228 4.777 4.550 -0.002 0.000 0.249 102 Y C 0.794 176.709 175.900 0.024 0.000 1.168 102 Y CA -0.479 57.659 58.100 0.062 0.000 1.226 102 Y CB 0.439 38.935 38.460 0.059 0.000 1.177 102 Y HN -0.347 nan 8.280 nan 0.000 0.527 103 R N 0.213 120.781 120.500 0.113 0.000 2.641 103 R HA 0.322 4.660 4.340 -0.003 0.000 0.269 103 R C 1.172 177.485 176.300 0.021 0.000 1.074 103 R CA 0.791 56.925 56.100 0.057 0.000 1.133 103 R CB 0.209 30.527 30.300 0.030 0.000 1.029 103 R HN 0.486 nan 8.270 nan 0.000 0.488 104 G N 1.254 110.059 108.800 0.008 0.000 2.143 104 G HA2 -0.249 3.709 3.960 -0.003 0.000 0.249 104 G HA3 -0.249 3.709 3.960 -0.003 0.000 0.249 104 G C 0.469 175.366 174.900 -0.005 0.000 0.981 104 G CA 0.024 45.121 45.100 -0.005 0.000 0.665 104 G HN 0.545 nan 8.290 nan 0.000 0.528 105 L N -0.278 120.943 121.223 -0.002 0.000 2.616 105 L HA 0.434 4.772 4.340 -0.003 0.000 0.229 105 L C 2.100 178.946 176.870 -0.039 0.000 1.110 105 L CA 0.685 55.512 54.840 -0.022 0.000 0.884 105 L CB 0.162 42.208 42.059 -0.023 0.000 1.115 105 L HN 0.986 nan 8.230 nan 0.000 0.481 106 G N 0.103 108.895 108.800 -0.013 0.000 2.141 106 G HA2 -0.269 3.689 3.960 -0.003 0.000 0.242 106 G HA3 -0.269 3.689 3.960 -0.003 0.000 0.242 106 G C 0.861 175.804 174.900 0.072 0.000 0.982 106 G CA 0.276 45.395 45.100 0.033 0.000 0.662 106 G HN 0.239 nan 8.290 nan 0.000 0.527 107 L N 1.068 122.267 121.223 -0.040 0.000 2.017 107 L HA -0.139 4.199 4.340 -0.003 0.000 0.208 107 L C 3.217 180.123 176.870 0.060 0.000 1.073 107 L CA 2.543 57.344 54.840 -0.064 0.000 0.745 107 L CB -0.622 41.386 42.059 -0.085 0.000 0.894 107 L HN 0.607 nan 8.230 nan 0.000 0.432 108 S N -0.482 115.231 115.700 0.021 0.000 2.383 108 S HA -0.294 4.175 4.470 -0.003 0.000 0.229 108 S C 1.957 176.549 174.600 -0.012 0.000 1.030 108 S CA 1.494 59.691 58.200 -0.005 0.000 1.002 108 S CB -0.392 62.775 63.200 -0.056 0.000 0.829 108 S HN 0.359 nan 8.310 nan 0.000 0.467 109 K N 0.699 121.089 120.400 -0.017 0.000 2.063 109 K HA -0.215 4.103 4.320 -0.003 0.000 0.208 109 K C 2.039 178.610 176.600 -0.048 0.000 1.048 109 K CA 1.835 58.079 56.287 -0.072 0.000 0.928 109 K CB -0.311 32.124 32.500 -0.109 0.000 0.713 109 K HN 0.563 nan 8.250 nan 0.000 0.442 110 H N 0.101 119.217 119.070 0.077 0.000 2.395 110 H HA -0.002 4.552 4.556 -0.003 0.000 0.299 110 H C 1.923 177.443 175.328 0.319 0.000 1.070 110 H CA 1.431 57.631 56.048 0.252 0.000 1.356 110 H CB 0.082 30.051 29.762 0.344 0.000 1.401 110 H HN 0.091 nan 8.280 nan 0.000 0.524 111 L N -0.676 120.755 121.223 0.346 0.000 2.027 111 L HA -0.177 4.161 4.340 -0.003 0.000 0.206 111 L C 2.157 179.040 176.870 0.021 0.000 1.074 111 L CA 0.732 55.694 54.840 0.203 0.000 0.745 111 L CB -0.210 41.963 42.059 0.190 0.000 0.898 111 L HN 0.326 nan 8.230 nan 0.000 0.433 112 M N -0.375 119.222 119.600 -0.005 0.000 2.080 112 M HA -0.231 4.247 4.480 -0.003 0.000 0.260 112 M C 2.116 178.386 176.300 -0.050 0.000 1.068 112 M CA 1.658 56.918 55.300 -0.066 0.000 1.109 112 M CB -1.434 31.073 32.600 -0.155 0.000 1.342 112 M HN 0.290 nan 8.290 nan 0.000 0.405 113 N N 0.227 118.904 118.700 -0.038 0.000 2.149 113 N HA -0.168 4.570 4.740 -0.003 0.000 0.188 113 N C 1.604 177.086 175.510 -0.047 0.000 1.019 113 N CA 1.083 54.113 53.050 -0.033 0.000 0.857 113 N CB -0.190 38.281 38.487 -0.028 0.000 0.997 113 N HN 0.334 nan 8.380 nan 0.000 0.426 114 E N 0.732 120.866 120.200 -0.110 0.000 2.106 114 E HA -0.103 4.245 4.350 -0.003 0.000 0.192 114 E C 2.002 178.529 176.600 -0.122 0.000 0.984 114 E CA 0.331 56.589 56.400 -0.236 0.000 0.806 114 E CB -0.272 29.017 29.700 -0.684 0.000 0.750 114 E HN 0.233 nan 8.360 nan 0.000 0.458 115 L N 0.670 121.858 121.223 -0.058 0.000 2.109 115 L HA -0.047 4.291 4.340 -0.003 0.000 0.207 115 L C 2.149 179.113 176.870 0.157 0.000 1.086 115 L CA 1.015 55.896 54.840 0.069 0.000 0.760 115 L CB -0.241 41.879 42.059 0.101 0.000 0.910 115 L HN 0.039 nan 8.230 nan 0.000 0.437 116 I N -0.600 120.003 120.570 0.055 0.000 2.142 116 I HA -0.337 3.831 4.170 -0.003 0.000 0.240 116 I C 2.383 178.519 176.117 0.032 0.000 1.078 116 I CA 1.430 62.744 61.300 0.023 0.000 1.343 116 I CB -0.369 37.615 38.000 -0.027 0.000 1.046 116 I HN 0.194 nan 8.210 nan 0.000 0.405 117 K N 0.283 120.693 120.400 0.017 0.000 2.074 117 K HA -0.259 4.059 4.320 -0.003 0.000 0.209 117 K C 2.254 178.891 176.600 0.062 0.000 1.048 117 K CA 1.534 57.833 56.287 0.020 0.000 0.926 117 K CB -0.244 32.255 32.500 -0.001 0.000 0.713 117 K HN 0.059 nan 8.250 nan 0.000 0.444 118 R N 1.083 121.642 120.500 0.099 0.000 2.120 118 R HA -0.077 4.261 4.340 -0.003 0.000 0.234 118 R C 1.933 178.429 176.300 0.328 0.000 1.123 118 R CA 1.576 57.782 56.100 0.177 0.000 0.975 118 R CB -0.480 29.906 30.300 0.143 0.000 0.866 118 R HN 0.232 nan 8.270 nan 0.000 0.446 119 A N -0.379 122.633 122.820 0.320 0.000 1.873 119 A HA -0.056 4.262 4.320 -0.003 0.000 0.215 119 A C 2.280 179.890 177.584 0.042 0.000 1.186 119 A CA 1.518 53.627 52.037 0.119 0.000 0.616 119 A CB -0.731 18.204 19.000 -0.108 0.000 0.823 119 A HN 0.165 nan 8.150 nan 0.000 0.442 120 V N 0.186 120.117 119.914 0.027 0.000 2.324 120 V HA -0.259 3.859 4.120 -0.003 0.000 0.250 120 V C 2.746 178.867 176.094 0.045 0.000 1.060 120 V CA 2.453 64.758 62.300 0.010 0.000 1.042 120 V CB -0.819 31.002 31.823 -0.002 0.000 0.650 120 V HN 0.800 nan 8.190 nan 0.000 0.450 121 E N -0.757 119.491 120.200 0.080 0.000 2.358 121 E HA -0.102 4.246 4.350 -0.003 0.000 0.195 121 E C 1.895 178.569 176.600 0.122 0.000 1.010 121 E CA 1.109 57.562 56.400 0.089 0.000 0.856 121 E CB -0.012 29.741 29.700 0.087 0.000 0.795 121 E HN 0.775 nan 8.360 nan 0.000 0.504 122 S N 0.519 116.320 115.700 0.168 0.000 2.557 122 S HA 0.163 4.631 4.470 -0.003 0.000 0.223 122 S C -0.106 174.596 174.600 0.171 0.000 0.969 122 S CA 0.290 58.619 58.200 0.215 0.000 0.927 122 S CB 0.172 63.612 63.200 0.400 0.000 0.806 122 S HN 0.371 nan 8.310 nan 0.000 0.489 123 E N 0.289 120.561 120.200 0.120 0.000 2.694 123 E HA -0.124 4.225 4.350 -0.003 0.000 0.272 123 E C -0.472 176.221 176.600 0.154 0.000 1.040 123 E CA 0.224 56.697 56.400 0.122 0.000 0.809 123 E CB -2.332 27.475 29.700 0.178 0.000 1.389 123 E HN 0.326 nan 8.360 nan 0.000 0.413 124 V N 0.476 120.421 119.914 0.052 0.000 2.649 124 V HA 0.109 4.227 4.120 -0.003 0.000 0.292 124 V C 1.557 177.663 176.094 0.021 0.000 1.055 124 V CA 0.451 62.747 62.300 -0.007 0.000 1.023 124 V CB 1.515 33.170 31.823 -0.281 0.000 0.992 124 V HN 0.340 nan 8.190 nan 0.000 0.480 125 H N 2.939 121.990 119.070 -0.033 0.000 2.506 125 H HA 0.407 4.961 4.556 -0.003 0.000 0.289 125 H C -0.037 175.233 175.328 -0.098 0.000 1.009 125 H CA 0.645 56.641 56.048 -0.087 0.000 1.303 125 H CB 0.758 30.460 29.762 -0.100 0.000 1.453 125 H HN 0.362 nan 8.280 nan 0.000 0.526 126 V N 2.054 121.884 119.914 -0.140 0.000 2.686 126 V HA 0.302 4.420 4.120 -0.003 0.000 0.306 126 V C -0.845 175.154 176.094 -0.158 0.000 1.065 126 V CA -0.674 61.506 62.300 -0.201 0.000 0.894 126 V CB 1.869 33.621 31.823 -0.118 0.000 1.004 126 V HN 0.221 nan 8.190 nan 0.000 0.424 127 M N 4.625 124.140 119.600 -0.143 0.000 2.205 127 M HA 0.614 5.092 4.480 -0.003 0.000 0.344 127 M C -0.980 175.438 176.300 0.197 0.000 1.085 127 M CA -0.716 54.591 55.300 0.012 0.000 1.001 127 M CB 1.916 34.552 32.600 0.060 0.000 1.626 127 M HN 0.340 nan 8.290 nan 0.000 0.442 128 V N 2.298 122.293 119.914 0.135 0.000 2.417 128 V HA 0.688 4.806 4.120 -0.003 0.000 0.291 128 V C 0.412 176.585 176.094 0.132 0.000 1.024 128 V CA -0.666 61.684 62.300 0.082 0.000 0.861 128 V CB 1.637 33.183 31.823 -0.461 0.000 0.985 128 V HN 1.003 nan 8.190 nan 0.000 0.436 129 G N 2.329 111.211 108.800 0.137 0.000 2.343 129 G HA2 0.476 4.435 3.960 -0.003 0.000 0.319 129 G HA3 0.476 4.435 3.960 -0.003 0.000 0.319 129 G C -0.716 174.082 174.900 -0.170 0.000 1.126 129 G CA -0.365 44.517 45.100 -0.363 0.000 0.889 129 G HN 0.826 nan 8.290 nan 0.000 0.457 130 C N 3.937 123.100 119.300 -0.228 0.000 2.303 130 C HA 0.832 5.290 4.460 -0.003 0.000 0.326 130 C C -0.178 174.607 174.990 -0.342 0.000 1.285 130 C CA -0.650 58.186 59.018 -0.304 0.000 1.675 130 C CB -1.344 26.249 27.740 -0.245 0.000 2.289 130 C HN 0.547 nan 8.230 nan 0.000 0.512 131 I N 4.633 125.002 120.570 -0.335 0.000 2.722 131 I HA 0.295 4.463 4.170 -0.003 0.000 0.295 131 I C -0.719 175.302 176.117 -0.159 0.000 1.161 131 I CA -0.459 60.690 61.300 -0.253 0.000 1.032 131 I CB 1.754 39.562 38.000 -0.320 0.000 1.244 131 I HN 0.556 nan 8.210 nan 0.000 0.421 132 D N 3.893 124.251 120.400 -0.071 0.000 2.450 132 D HA 0.099 4.738 4.640 -0.003 0.000 0.247 132 D C 0.969 177.253 176.300 -0.025 0.000 1.162 132 D CA 0.268 54.272 54.000 0.007 0.000 0.879 132 D CB 1.766 42.595 40.800 0.048 0.000 1.163 132 D HN 0.686 nan 8.370 nan 0.000 0.472 133 A N 3.156 125.979 122.820 0.004 0.000 2.125 133 A HA -0.146 4.172 4.320 -0.003 0.000 0.219 133 A C 1.914 179.499 177.584 0.001 0.000 1.156 133 A CA 1.895 53.937 52.037 0.009 0.000 0.671 133 A CB -0.548 18.483 19.000 0.051 0.000 0.794 133 A HN 0.704 nan 8.150 nan 0.000 0.459 134 T N -2.947 111.611 114.554 0.006 0.000 3.081 134 T HA 0.025 4.373 4.350 -0.003 0.000 0.255 134 T C 0.788 175.475 174.700 -0.022 0.000 1.113 134 T CA 0.387 62.488 62.100 0.001 0.000 1.082 134 T CB -0.404 68.473 68.868 0.015 0.000 0.939 134 T HN 0.278 nan 8.240 nan 0.000 0.506 135 N N 2.254 120.928 118.700 -0.043 0.000 2.819 135 N HA 0.109 4.847 4.740 -0.003 0.000 0.284 135 N C 1.182 176.637 175.510 -0.091 0.000 1.196 135 N CA -0.174 52.838 53.050 -0.064 0.000 1.114 135 N CB 0.123 38.564 38.487 -0.077 0.000 1.437 135 N HN 0.134 nan 8.380 nan 0.000 0.518 136 V N 2.482 122.355 119.914 -0.067 0.000 2.278 136 V HA -0.330 3.788 4.120 -0.003 0.000 0.251 136 V C 2.389 178.431 176.094 -0.085 0.000 1.062 136 V CA 2.329 64.587 62.300 -0.069 0.000 1.038 136 V CB -1.048 30.750 31.823 -0.042 0.000 0.646 136 V HN 0.663 nan 8.190 nan 0.000 0.447 137 A N -0.835 121.942 122.820 -0.073 0.000 1.877 137 A HA -0.242 4.076 4.320 -0.003 0.000 0.216 137 A C 2.554 180.087 177.584 -0.085 0.000 1.186 137 A CA 2.365 54.361 52.037 -0.068 0.000 0.620 137 A CB -0.792 18.176 19.000 -0.053 0.000 0.822 137 A HN 0.486 nan 8.150 nan 0.000 0.443 138 S N -0.728 114.910 115.700 -0.104 0.000 2.387 138 S HA -0.054 4.415 4.470 -0.003 0.000 0.226 138 S C 1.894 176.393 174.600 -0.169 0.000 1.026 138 S CA 1.046 59.192 58.200 -0.091 0.000 0.972 138 S CB -0.542 62.579 63.200 -0.131 0.000 0.814 138 S HN 0.466 nan 8.310 nan 0.000 0.477 139 I N 1.237 121.615 120.570 -0.320 0.000 2.127 139 I HA -0.274 3.894 4.170 -0.003 0.000 0.241 139 I C 2.800 178.738 176.117 -0.299 0.000 1.075 139 I CA 1.638 62.624 61.300 -0.524 0.000 1.334 139 I CB -0.399 37.366 38.000 -0.391 0.000 1.040 139 I HN 0.394 nan 8.210 nan 0.000 0.405 140 Q N -0.040 119.667 119.800 -0.156 0.000 2.050 140 Q HA -0.240 4.099 4.340 -0.003 0.000 0.202 140 Q C 2.240 178.201 176.000 -0.066 0.000 0.980 140 Q CA 1.489 57.243 55.803 -0.082 0.000 0.840 140 Q CB -0.249 28.456 28.738 -0.055 0.000 0.898 140 Q HN 0.364 nan 8.270 nan 0.000 0.424 141 L N 0.400 121.577 121.223 -0.076 0.000 2.013 141 L HA -0.259 4.080 4.340 -0.003 0.000 0.212 141 L C 2.056 178.850 176.870 -0.128 0.000 1.073 141 L CA 2.004 56.785 54.840 -0.097 0.000 0.753 141 L CB -0.804 41.184 42.059 -0.119 0.000 0.890 141 L HN 0.333 nan 8.230 nan 0.000 0.432 142 H N -0.733 118.193 119.070 -0.240 0.000 2.353 142 H HA -0.155 4.399 4.556 -0.003 0.000 0.300 142 H C 2.209 177.560 175.328 0.038 0.000 1.090 142 H CA 1.928 57.822 56.048 -0.256 0.000 1.327 142 H CB 0.054 29.468 29.762 -0.581 0.000 1.383 142 H HN 0.566 nan 8.280 nan 0.000 0.508 143 Q N 0.606 120.463 119.800 0.094 0.000 2.096 143 Q HA -0.148 4.190 4.340 -0.003 0.000 0.204 143 Q C 2.594 178.654 176.000 0.100 0.000 0.982 143 Q CA 1.581 57.465 55.803 0.135 0.000 0.850 143 Q CB 0.080 28.868 28.738 0.084 0.000 0.901 143 Q HN 0.119 nan 8.270 nan 0.000 0.422 144 K N 0.424 120.850 120.400 0.043 0.000 2.152 144 K HA -0.072 4.246 4.320 -0.003 0.000 0.206 144 K C 1.848 178.467 176.600 0.032 0.000 1.048 144 K CA 0.893 57.192 56.287 0.020 0.000 0.933 144 K CB -0.390 32.101 32.500 -0.014 0.000 0.721 144 K HN 0.322 nan 8.250 nan 0.000 0.447 145 L N -0.965 120.297 121.223 0.066 0.000 2.599 145 L HA 0.191 4.529 4.340 -0.003 0.000 0.230 145 L C 1.515 178.450 176.870 0.108 0.000 1.141 145 L CA 0.724 55.617 54.840 0.088 0.000 0.877 145 L CB 0.075 42.207 42.059 0.122 0.000 1.009 145 L HN 0.585 nan 8.230 nan 0.000 0.447 146 G N -0.843 108.033 108.800 0.127 0.000 2.163 146 G HA2 -0.256 3.702 3.960 -0.003 0.000 0.213 146 G HA3 -0.256 3.702 3.960 -0.003 0.000 0.213 146 G C 0.101 175.024 174.900 0.038 0.000 0.991 146 G CA -0.660 44.464 45.100 0.040 0.000 0.653 146 G HN 0.135 nan 8.290 nan 0.000 0.518 147 F N 0.684 120.683 119.950 0.082 0.000 2.418 147 F HA 0.625 5.150 4.527 -0.003 0.000 0.341 147 F C 1.075 177.007 175.800 0.221 0.000 1.120 147 F CA -0.350 57.751 58.000 0.169 0.000 1.232 147 F CB 0.807 39.987 39.000 0.301 0.000 1.175 147 F HN 0.217 nan 8.300 nan 0.000 0.569 148 I N -0.614 120.161 120.570 0.342 0.000 2.648 148 I HA 0.371 4.539 4.170 -0.003 0.000 0.304 148 I C -0.489 175.725 176.117 0.161 0.000 1.009 148 I CA -0.875 60.572 61.300 0.246 0.000 1.114 148 I CB 1.114 39.174 38.000 0.100 0.000 1.293 148 I HN 0.416 nan 8.210 nan 0.000 0.449 149 H N 3.638 122.614 119.070 -0.156 0.000 3.232 149 H HA 0.341 4.895 4.556 -0.003 0.000 0.254 149 H C 0.604 175.753 175.328 -0.297 0.000 1.213 149 H CA -0.120 55.552 56.048 -0.627 0.000 1.503 149 H CB 0.547 30.024 29.762 -0.474 0.000 1.563 149 H HN 0.779 nan 8.280 nan 0.000 0.490 150 S N 2.466 118.080 115.700 -0.143 0.000 2.356 150 S HA 0.117 4.585 4.470 -0.003 0.000 0.223 150 S C 0.988 175.450 174.600 -0.229 0.000 1.032 150 S CA 0.975 59.102 58.200 -0.123 0.000 1.005 150 S CB 0.063 63.248 63.200 -0.025 0.000 0.867 150 S HN 0.927 nan 8.310 nan 0.000 0.449 151 G N -0.999 107.631 108.800 -0.284 0.000 2.313 151 G HA2 0.445 4.404 3.960 -0.003 0.000 0.296 151 G HA3 0.445 4.404 3.960 -0.003 0.000 0.296 151 G C -1.712 173.204 174.900 0.026 0.000 1.356 151 G CA -0.714 44.218 45.100 -0.281 0.000 0.833 151 G HN 0.030 nan 8.290 nan 0.000 0.552 152 T N 1.108 115.699 114.554 0.063 0.000 2.921 152 T HA 0.489 4.837 4.350 -0.003 0.000 0.297 152 T C -0.281 174.503 174.700 0.141 0.000 1.013 152 T CA -0.462 61.732 62.100 0.157 0.000 0.990 152 T CB 1.271 70.234 68.868 0.160 0.000 1.023 152 T HN 0.503 nan 8.240 nan 0.000 0.447 153 I N 3.888 124.565 120.570 0.178 0.000 2.281 153 I HA 0.181 4.349 4.170 -0.003 0.000 0.293 153 I C 0.788 176.964 176.117 0.098 0.000 1.085 153 I CA -0.414 60.974 61.300 0.146 0.000 1.257 153 I CB 0.258 38.383 38.000 0.208 0.000 1.430 153 I HN 0.580 nan 8.210 nan 0.000 0.489 154 Q N 6.343 126.180 119.800 0.062 0.000 2.332 154 Q HA 0.152 4.490 4.340 -0.003 0.000 0.263 154 Q C 0.074 176.082 176.000 0.012 0.000 0.979 154 Q CA -0.237 55.593 55.803 0.045 0.000 0.885 154 Q CB 0.702 29.452 28.738 0.020 0.000 1.218 154 Q HN 0.447 nan 8.270 nan 0.000 0.405 155 Q N -0.289 119.545 119.800 0.056 0.000 2.481 155 Q HA -0.293 4.045 4.340 -0.003 0.000 0.272 155 Q C 0.477 176.517 176.000 0.067 0.000 1.157 155 Q CA 0.531 56.353 55.803 0.032 0.000 0.935 155 Q CB -1.734 26.789 28.738 -0.358 0.000 1.338 155 Q HN 0.852 nan 8.270 nan 0.000 0.494 156 A N -0.159 122.759 122.820 0.162 0.000 2.066 156 A HA 0.290 4.609 4.320 -0.003 0.000 0.218 156 A C 1.055 178.844 177.584 0.341 0.000 1.157 156 A CA 1.300 53.458 52.037 0.202 0.000 0.670 156 A CB 0.231 19.346 19.000 0.192 0.000 0.804 156 A HN 0.481 nan 8.150 nan 0.000 0.453 157 G N -2.402 106.652 108.800 0.423 0.000 2.537 157 G HA2 0.538 4.496 3.960 -0.003 0.000 0.308 157 G HA3 0.538 4.496 3.960 -0.003 0.000 0.308 157 G C -1.355 173.801 174.900 0.426 0.000 1.237 157 G CA -0.623 44.698 45.100 0.369 0.000 0.968 157 G HN 0.216 nan 8.290 nan 0.000 0.481 158 F N 0.571 120.532 119.950 0.019 0.000 2.617 158 F HA 0.693 5.218 4.527 -0.003 0.000 0.325 158 F C -0.402 175.298 175.800 -0.167 0.000 1.179 158 F CA -0.779 57.149 58.000 -0.119 0.000 0.965 158 F CB 1.895 40.740 39.000 -0.258 0.000 1.232 158 F HN 0.500 nan 8.300 nan 0.000 0.461 159 K N 4.933 124.908 120.400 -0.709 0.000 2.562 159 K HA 0.459 4.777 4.320 -0.003 0.000 0.267 159 K C -0.880 175.338 176.600 -0.636 0.000 0.938 159 K CA -0.602 55.312 56.287 -0.621 0.000 0.840 159 K CB 1.206 33.215 32.500 -0.819 0.000 1.390 159 K HN 0.439 nan 8.250 nan 0.000 0.428 160 F N 1.527 121.316 119.950 -0.268 0.000 3.091 160 F HA -0.183 4.343 4.527 -0.002 0.000 0.288 160 F C 0.995 176.582 175.800 -0.354 0.000 0.907 160 F CA 1.626 59.480 58.000 -0.243 0.000 1.028 160 F CB -2.098 36.788 39.000 -0.191 0.000 1.022 160 F HN 0.974 nan 8.300 nan 0.000 0.665 161 G N 0.163 108.712 108.800 -0.419 0.000 2.179 161 G HA2 -0.317 3.641 3.960 -0.003 0.000 0.257 161 G HA3 -0.317 3.641 3.960 -0.003 0.000 0.257 161 G C 0.342 174.836 174.900 -0.676 0.000 1.010 161 G CA 0.600 45.419 45.100 -0.470 0.000 0.736 161 G HN 0.994 nan 8.290 nan 0.000 0.513 162 R N -2.073 117.810 120.500 -1.029 0.000 2.836 162 R HA 0.643 4.981 4.340 -0.003 0.000 0.269 162 R C -0.549 175.383 176.300 -0.614 0.000 1.010 162 R CA -1.526 54.199 56.100 -0.625 0.000 0.930 162 R CB 1.011 31.188 30.300 -0.205 0.000 1.218 162 R HN 0.116 nan 8.270 nan 0.000 0.473 163 W N 1.920 123.251 121.300 0.051 0.000 2.238 163 W HA 0.365 5.024 4.660 -0.002 0.000 0.321 163 W C -0.232 176.309 176.519 0.035 0.000 1.293 163 W CA -0.656 56.787 57.345 0.163 0.000 1.204 163 W CB 0.799 30.379 29.460 0.199 0.000 1.167 163 W HN 0.197 nan 8.180 nan 0.000 0.553 164 L N 3.569 124.996 121.223 0.339 0.000 2.334 164 L HA 0.396 4.734 4.340 -0.003 0.000 0.276 164 L C -0.503 176.502 176.870 0.224 0.000 1.014 164 L CA -1.144 53.806 54.840 0.183 0.000 0.815 164 L CB 1.184 43.263 42.059 0.034 0.000 1.268 164 L HN 0.241 nan 8.230 nan 0.000 0.428 165 D N 2.392 122.891 120.400 0.165 0.000 2.280 165 D HA 0.413 5.051 4.640 -0.003 0.000 0.236 165 D C -0.211 176.147 176.300 0.097 0.000 1.082 165 D CA -0.123 53.954 54.000 0.127 0.000 0.834 165 D CB 2.129 42.988 40.800 0.098 0.000 1.100 165 D HN 0.542 nan 8.370 nan 0.000 0.486 166 A N 1.904 124.756 122.820 0.053 0.000 2.279 166 A HA 0.610 4.928 4.320 -0.003 0.000 0.306 166 A C 0.200 177.608 177.584 -0.293 0.000 1.300 166 A CA -0.588 51.362 52.037 -0.144 0.000 0.925 166 A CB 0.359 19.229 19.000 -0.217 0.000 1.152 166 A HN 0.555 nan 8.150 nan 0.000 0.544 167 A N 2.488 125.147 122.820 -0.268 0.000 2.310 167 A HA 0.766 5.085 4.320 -0.003 0.000 0.299 167 A C -0.779 176.588 177.584 -0.361 0.000 1.147 167 A CA -0.318 51.638 52.037 -0.135 0.000 0.818 167 A CB 0.163 19.185 19.000 0.037 0.000 1.096 167 A HN 0.687 nan 8.150 nan 0.000 0.495 168 F N 1.300 121.306 119.950 0.095 0.000 2.449 168 F HA 0.484 5.009 4.527 -0.003 0.000 0.342 168 F C -0.667 175.114 175.800 -0.032 0.000 1.127 168 F CA -0.096 57.927 58.000 0.038 0.000 0.975 168 F CB 1.423 40.429 39.000 0.010 0.000 1.146 168 F HN 0.498 nan 8.300 nan 0.000 0.444 169 Y N 2.036 122.429 120.300 0.154 0.000 2.409 169 Y HA 0.476 5.024 4.550 -0.003 0.000 0.339 169 Y C -0.152 175.975 175.900 0.379 0.000 1.033 169 Y CA -0.841 57.385 58.100 0.210 0.000 1.094 169 Y CB 1.900 40.365 38.460 0.008 0.000 1.210 169 Y HN 0.536 nan 8.280 nan 0.000 0.456 170 Q N 2.475 122.573 119.800 0.496 0.000 2.423 170 Q HA 0.734 5.072 4.340 -0.003 0.000 0.278 170 Q C -2.301 173.705 176.000 0.010 0.000 1.097 170 Q CA -1.278 54.703 55.803 0.298 0.000 0.809 170 Q CB 2.638 31.403 28.738 0.045 0.000 1.391 170 Q HN 0.602 nan 8.270 nan 0.000 0.428 171 L N 1.715 122.702 121.223 -0.393 0.000 2.372 171 L HA 0.523 4.861 4.340 -0.003 0.000 0.274 171 L C -1.311 175.294 176.870 -0.443 0.000 0.988 171 L CA 0.067 54.469 54.840 -0.730 0.000 0.833 171 L CB 2.306 43.459 42.059 -1.511 0.000 1.236 171 L HN 0.843 nan 8.230 nan 0.000 0.410 172 T N 6.120 120.455 114.554 -0.365 0.000 2.744 172 T HA 0.574 4.922 4.350 -0.003 0.000 0.291 172 T C 0.214 174.688 174.700 -0.378 0.000 0.957 172 T CA -0.304 61.553 62.100 -0.406 0.000 1.002 172 T CB 0.531 69.203 68.868 -0.327 0.000 0.919 172 T HN 0.434 nan 8.240 nan 0.000 0.468 173 L N 2.047 123.014 121.223 -0.427 0.000 2.431 173 L HA 0.439 4.777 4.340 -0.003 0.000 0.260 173 L C 1.094 177.858 176.870 -0.177 0.000 1.098 173 L CA -0.947 53.736 54.840 -0.262 0.000 0.800 173 L CB 0.634 42.571 42.059 -0.203 0.000 1.210 173 L HN 0.509 nan 8.230 nan 0.000 0.465 174 D N -0.600 119.742 120.400 -0.097 0.000 2.289 174 D HA -0.025 4.613 4.640 -0.003 0.000 0.207 174 D C 0.882 177.165 176.300 -0.030 0.000 0.966 174 D CA 0.636 54.606 54.000 -0.050 0.000 0.868 174 D CB 0.126 40.892 40.800 -0.058 0.000 0.943 174 D HN 0.684 nan 8.370 nan 0.000 0.514 175 T N -0.552 113.984 114.554 -0.030 0.000 2.874 175 T HA 0.411 4.759 4.350 -0.003 0.000 0.281 175 T C -2.610 172.099 174.700 0.015 0.000 0.994 175 T CA -1.712 60.365 62.100 -0.037 0.000 1.015 175 T CB 1.824 70.673 68.868 -0.031 0.000 1.028 175 T HN -0.190 nan 8.240 nan 0.000 0.523 176 P HA 0.211 nan 4.420 nan 0.000 0.277 176 P C 0.616 177.769 177.300 -0.244 0.000 1.240 176 P CA -0.698 62.296 63.100 -0.176 0.000 0.798 176 P CB 0.821 32.374 31.700 -0.245 0.000 0.979 177 L N 1.701 122.752 121.223 -0.286 0.000 2.109 177 L HA -0.039 4.299 4.340 -0.003 0.000 0.207 177 L C 1.097 177.599 176.870 -0.614 0.000 1.086 177 L CA 1.793 56.336 54.840 -0.495 0.000 0.760 177 L CB -0.938 40.710 42.059 -0.684 0.000 0.910 177 L HN 0.417 nan 8.230 nan 0.000 0.437 178 H N 0.049 119.063 119.070 -0.093 0.000 2.340 178 H HA 0.389 4.943 4.556 -0.003 0.000 0.233 178 H C -2.159 173.112 175.328 -0.096 0.000 1.435 178 H CA -2.150 53.850 56.048 -0.079 0.000 1.389 178 H CB -0.348 29.395 29.762 -0.033 0.000 1.491 178 H HN 0.208 nan 8.280 nan 0.000 0.518 179 P HA 0.080 nan 4.420 nan 0.000 0.272 179 P C -0.275 177.053 177.300 0.046 0.000 1.223 179 P CA -0.137 62.845 63.100 -0.195 0.000 0.784 179 P CB 1.489 32.911 31.700 -0.463 0.000 0.923 180 Q N -0.008 119.914 119.800 0.203 0.000 2.320 180 Q HA 0.383 4.721 4.340 -0.003 0.000 0.272 180 Q C -1.300 174.786 176.000 0.144 0.000 1.023 180 Q CA -0.914 54.971 55.803 0.137 0.000 0.855 180 Q CB 1.026 29.825 28.738 0.101 0.000 1.367 180 Q HN 0.186 nan 8.270 nan 0.000 0.406 181 D N 1.993 122.442 120.400 0.082 0.000 2.429 181 D HA 0.005 4.643 4.640 -0.003 0.000 0.233 181 D C -0.291 176.032 176.300 0.038 0.000 1.202 181 D CA 0.900 54.931 54.000 0.050 0.000 0.879 181 D CB 0.548 41.364 40.800 0.025 0.000 1.212 181 D HN 0.340 nan 8.370 nan 0.000 0.465 182 D N 0.000 120.410 120.400 0.016 0.000 6.856 182 D HA 0.000 4.638 4.640 -0.003 0.000 0.175 182 D CA 0.000 54.005 54.000 0.008 0.000 0.868 182 D CB 0.000 40.797 40.800 -0.004 0.000 0.688 182 D HN 0.000 nan 8.370 nan 0.000 0.683